EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4161KA24ZB
EPA CompTox	DTXSID90179739

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4161KA24ZB

EPA CompTox

DTXSID90179739


InChI Key	JQXBETDGCMQLMK-UHFFFAOYSA-N
Smiles	CC(=O)CC1=CC(=C(C=C1)O)O
InChI	InChI=1S/C9H10O3/c1-6(10)4-7-2-3-8(11)9(12)5-7/h2-3,5,11-12H,4H2,1H3

InChI Key

JQXBETDGCMQLMK-UHFFFAOYSA-N

Smiles

CC(=O)CC1=CC(=C(C=C1)O)O

InChI

InChI=1S/C9H10O3/c1-6(10)4-7-2-3-8(11)9(12)5-7/h2-3,5,11-12H,4H2,1H3

Property Name	Value
Molecular Formula	C9H10O3
Molecular Weight	166.06
AlogP	1.23
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	57.53
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H10O3

Molecular Weight

166.06

AlogP

1.23

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

57.53

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	2503-44-8
NORMAN SUSDAT
FDA SRS	4161KA24ZB
PubChem	2762430
ChemSpider	2043147.0

Resources

Reference

CAS NUMBER

2503-44-8

NORMAN SUSDAT

FDA SRS

4161KA24ZB

PubChem

2762430

ChemSpider

2043147.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-PROPANONE, 1-(3,4-DIHYDROXYPHENYL)-

Structure

Physicochemical Descriptors

Cross References